MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02825642

Type: Neutral
Formula: C₁₅H₂₀O₂

SMILES:

O(C/C(=C/c1ccccc1)/CCCCC)C=O

InChI:

InChI=1/C15H20O2/c1-2-3-5-10-15(12-17-13-16)11-14-8-6-4-7-9-14/h4,6-9,11,13H,2-3,5,10,12H2,1H3/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5797 kcal/mol

Physical Properties
Molecular Weight: 232.323 g/mol	logS: -4.24654	SlogP: 3.8233	Reactive groups: 0

Topological Properties
Globularity: 0.0990113	Sterimol/B1: 2.83889	Sterimol/B2: 3.70282	Sterimol/B3: 3.95381
Sterimol/B4: 7.23811	Sterimol/L: 15.3832

Surface and Volume Properties
Accessible surface: 512.951	Positive charged surface: 337.087	Negative charged surface: 175.864	Volume: 254.25
Hydrophobic surface: 407.755	Hydrophilic surface: 105.196

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.